2-Cyclohexyl-N-[N'-[2-(4-fluorophenyl)acetyl]hydrazinocarbothioyl]acetamide

ID: ALA4441724

PubChem CID: 71696207

Max Phase: Preclinical

Molecular Formula: C17H22FN3O2S

Molecular Weight: 351.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(F)cc1)NNC(=S)NC(=O)CC1CCCCC1

Standard InChI:  InChI=1S/C17H22FN3O2S/c18-14-8-6-13(7-9-14)11-16(23)20-21-17(24)19-15(22)10-12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,20,23)(H2,19,21,22,24)

Standard InChI Key:  KPWHTYAODUPVMY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.8136   -8.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -8.2421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -8.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -8.2421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444   -8.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3521   -8.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598   -8.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -8.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -9.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3521   -7.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -9.4679    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981   -8.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -8.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -8.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -9.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -9.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -9.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7675   -8.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4741   -8.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1814   -8.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -7.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4691   -7.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648   -7.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8890   -7.0192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  2  0
  6 10  2  0
  3 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4441724

   2-cyclohexyl-N-[[[2-(4-fluorophenyl)acetyl]amino]carbamothioyl]acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 351.45

Molecular Weight (Monoisotopic): 351.1417

AlogP: 2.36

#Rotatable Bonds: 4

Polar Surface Area: 70.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.61

CX Basic pKa: ┄

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.77

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data